N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 748885
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C25H34N4O3/c1-29(17-22-20-6-4-3-5-7-21(20)27-28-22)24(31)13-15-25(14-12-23(30)26-25)16-18-8-10-19(32-2)11-9-18/h8-11H,3-7,12-17H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: DANRQNGGYYMUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.954208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6743896
• LogD (pH = 7.4): 2.6745002
• Log P: 2.674502
• 摩尔折射率: 124.6956 cm^3
• 极化性: 47.675323 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.65
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7